9
write_once("In Init") {
10
# -- Default styles (for solo "SPCE" water) --
13
# (Hybrid force fields were not necessary but are used for portability.)
14
pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0
15
bond_style hybrid harmonic
16
angle_style hybrid harmonic
17
kspace_style pppm 0.0001
18
pair_modify mix arithmetic
22
$atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000
23
$atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590
24
$atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590
27
write_once("Data Masses") {
33
$bond:OH1 @bond:OH $atom:O $atom:H1
34
$bond:OH2 @bond:OH $atom:O $atom:H2
37
write("Data Angles") {
38
$angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
41
write_once("In Settings") {
42
bond_coeff @bond:OH harmonic 1000.0 1.0
43
angle_coeff @angle:HOH harmonic 1000.0 109.47
44
pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.1553 3.166
45
pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0 2.058
46
group spce type @atom:O @atom:H
47
fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
48
# (Remember to "unfix" fShakeSPCE during minimization.)
51
} # end of definition of "SPCE" water molecule type